ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate

C20H20FN3O4 — CID 2817002

IUPACethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyVDSHBUMMJCVQRC-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate

ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate (PubChem CID 2817002) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate
PubChem CID2817002
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nameethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyVDSHBUMMJCVQRC-UHFFFAOYSA-N
XLogP2.68
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate (CID 2817002) is ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate is CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
The InChIKey is VDSHBUMMJCVQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate?
ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate has a molecular weight of 385.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-4-fluoroanilino)acetate is sourced from PubChem (CID 2817002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).